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MAYBRIDGE-ZINC01032817

 MMsINC code: MMs02149990
Type: Neutral
Formula: C18H16F3N5O
SMILES:   FC(F)(F)c1nc(ncc1)N1CCC(CC1)C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H16F3N5O/c19-18(20,21)15-5-8-23-17(25-15)26-9-6-13(7-10-26)16(27)24-14-3-1-12(11-22)2-4-14/h1-5,8,13H,6-7,9-10H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.354 g/mol  logS: -4.68258  SlogP: 3.53368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467686  Sterimol/B1: 2.52264  Sterimol/B2: 4.19819  Sterimol/B3: 4.40643
  Sterimol/B4: 5.19918  Sterimol/L: 20.2929 
 
 Surface and Volume Properties
  Accessible surface: 615.951  Positive charged surface: 348.227  Negative charged surface: 267.723  Volume: 323.25
  Hydrophobic surface: 369.527  Hydrophilic surface: 246.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.